smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C(=O)NC=N)C1=C(N)C=CS1
|
CC(C(=O)NC=N)c1sccc1N
| false |
CCCC(C)C(C)C1CCCC1C
|
c1ccsc1
| 197.263 | 54.0728 | 1.15707 | 4 | 3 | 24 | 78.97 |
CC1(C)C(CO)C(NS1(=O)=O)=NO
|
CC1(C)C(CO)C(=NO)NS1(=O)=O
| false |
CCC1CC(C)(C)C(C)(C)C1CC
|
N=C1CCS(=O)(=O)N1
| 208.239 | 45.9318 | -0.9058 | 5 | 3 | 25 | 98.99 |
O=CC1(CN1)C1ON=CNS1(=O)=O
|
O=CC1(C2ON=CNS2(=O)=O)CN1
| false |
CCC1(C2CCCCC2(C)C)CC1
|
O=S1(=O)NC=NOC1C1CN1
| 205.195 | 42.2182 | -2.2537 | 6 | 2 | 20 | 106.77 |
C=CC1CCN1S(=O)(=O)CC1CN1
|
C=CC1CCN1S(=O)(=O)CC1CN1
| true |
CCC1CCC1C(C)(C)CC1CC1
|
O=S(=O)(CC1CN1)N1CCC1
| 202.279 | 50.8855 | -0.4517 | 3 | 1 | 27 | 59.32 |
NC1=C(Cl)C2=C(NC3C=NOC23)N1
|
Nc1[nH]c2c(c1Cl)C1ON=CC1N2
| false |
CC1CC2CC3CCCC3C2C1C
|
C1=NOC2c3cc[nH]c3NC12
| 198.613 | 49.9438 | 1.1015 | 4 | 3 | 20 | 75.43 |
CCON(C)S(=O)(=O)N1CC1C#C
|
C#CC1CN1S(=O)(=O)N(C)OCC
| false |
CCCC(C)C(C)(C)C1CC1CC
|
C1CN1
| 204.251 | 47.6358 | -0.5681 | 3 | 0 | 25 | 49.62 |
CCOC1=C(SC=C1Cl)C(C)=CC
|
CC=C(C)c1scc(Cl)c1OCC
| false |
CCCC1C(C)CCC1C(C)CC
|
c1ccsc1
| 216.733 | 59.823 | 4.2234 | 2 | 0 | 26 | 9.23 |
CC1(CO)N2C(=S)NCC12CC=O
|
CC1(CO)N2C(=S)NCC21CC=O
| false |
CCCC12CCC(C)C1C2(C)CC
|
S=C1NCC2CN12
| 200.263 | 51.3425 | -0.7311 | 3 | 2 | 25 | 52.34 |
NCC(CN)C(=C)N1SC=NC1=O
|
C=C(C(CN)CN)n1scnc1=O
| false |
CCC(CC)C(C)C1CCCC1C
|
O=c1ncs[nH]1
| 200.267 | 53.3028 | -0.6909 | 6 | 2 | 25 | 86.93 |
CNCC(C)C1=CSC=C1C=CC
|
CC=Cc1cscc1C(C)CNC
| false |
CCCC(C)C1CCCC1CCC
|
c1ccsc1
| 195.331 | 61.3687 | 3.1041 | 2 | 1 | 30 | 12.03 |
CC1(CN1)C(=O)CS(=O)(=O)C1CN1
|
CC1(C(=O)CS(=O)(=O)C2CN2)CN1
| false |
CC(CC(C)(C)C1CC1)C1(C)CC1
|
O=C(CS(=O)(=O)C1CN1)C1CN1
| 204.251 | 46.9922 | -1.7385 | 5 | 2 | 25 | 95.09 |
CCNC12CCC1C1=NSC=C1C2
|
CCNC12CCC1c1nscc1C2
| false |
CCCC12CCC1C1CCCC1C2
|
c1snc2c1CC1CCC21
| 194.303 | 54.2007 | 1.9249 | 3 | 1 | 27 | 24.92 |
CC1=C(C)C2CCC2(C1)S(N)(=O)=O
|
CC1=C(C)C2CCC2(S(N)(=O)=O)C1
| false |
CC1CC2(C(C)(C)C)CCC2C1C
|
C1=CC2CCC2C1
| 201.291 | 51.5532 | 1.1638 | 2 | 1 | 28 | 60.16 |
CNC1=NC2=C(OC(=O)CC2C)S1
|
CNc1nc2c(s1)OC(=O)CC2C
| false |
CCC1CC2CC(C)CC(C)C2C1
|
O=C1CCc2ncsc2O1
| 198.247 | 50.3277 | 1.5974 | 5 | 1 | 23 | 51.22 |
C1C2N1NC=CC=CC1=C2SN=C1
|
C1=CNN2CC2c2sncc2C=C1
| false |
C1CCC2CCCC2C2CC2CC1
|
C1=CNN2CC2c2sncc2C=C1
| 191.259 | 52.8707 | 1.5449 | 4 | 1 | 22 | 27.93 |
CCN(NCCC1(C)CN1)C(N)=S
|
CCN(NCCC1(C)CN1)C(N)=S
| true |
CCC(CCCC1(C)CC1)C(C)C
|
C1CN1
| 202.327 | 58.1928 | -0.1915 | 3 | 3 | 31 | 63.23 |
CN1CS(=O)(=O)C2N3CC3CC12C
|
CN1CS(=O)(=O)C2N3CC3CC21C
| false |
CC1CC(C)(C)C2C3CC3CC12C
|
O=S1(=O)CNC2CC3CN3C21
| 202.279 | 48.8538 | -0.5232 | 4 | 0 | 27 | 40.39 |
NC1=NC(CC2=NC=CS2)=CN1O
|
Nc1nc(Cc2nccs2)cn1O
| false |
CC1CC(CC2CCCC2)CC1C
|
c1csc(Cc2c[nH]cn2)n1
| 196.235 | 48.7439 | 0.7499 | 6 | 2 | 21 | 76.96 |
CC1=CC(Cl)=C2N1NC1=NNC=C21
|
Cc1cc(Cl)c2c3c[nH]nc3[nH]n12
| false |
CC1CC(C)C2C1CC1CCCC12
|
c1cc2c3c[nH]nc3[nH]n2c1
| 194.625 | 51.1464 | 2.10552 | 2 | 2 | 20 | 48.88 |
O=COC=CC1NCC2=C1C=NS2
|
O=COC=CC1NCc2sncc21
| false |
CCCCCC1CCC2CCCC12
|
c1nsc2c1CNC2
| 196.231 | 47.9837 | 0.9741 | 5 | 1 | 21 | 51.22 |
O=S(=O)(CC12CC1C=COC2)C#C
|
C#CS(=O)(=O)CC12COC=CC1C2
| false |
CCC(C)(C)CC12CCCCC1C2
|
C1=CC2CC2CO1
| 198.243 | 48.2518 | 0.5421 | 3 | 0 | 23 | 43.37 |
N=C1NN=C(CCCC#C)S1(=O)=O
|
C#CCCCC1=NNC(=N)S1(=O)=O
| false |
CCCCCC1CCC(C)C1(C)C
|
N=C1NN=CS1(=O)=O
| 199.235 | 49.9012 | 0.05617 | 4 | 2 | 22 | 82.38 |
CC1C=CCC1C1=CSN(O)C1=N
|
CC1C=CCC1c1csn(O)c1=N
| false |
CC1CCC(C2CCCC2C)C1C
|
N=c1[nH]scc1C1CC=CC1
| 196.275 | 51.0102 | 1.94597 | 4 | 2 | 25 | 49.01 |
O=CCC(=O)CNC1CCS1(=O)=O
|
O=CCC(=O)CNC1CCS1(=O)=O
| true |
CCCC(C)CCC1CCC1(C)C
|
O=S1(=O)CCC1
| 205.235 | 45.8825 | -1.1213 | 5 | 1 | 24 | 80.31 |
CN1CC2=C(SC=C2)C1(C)CC=C
|
C=CCC1(C)c2sccc2CN1C
| false |
CCCC1(C)C(C)CC2CCCC21
|
c1cc2c(s1)CNC2
| 193.315 | 57.952 | 2.9848 | 2 | 0 | 28 | 3.24 |
OC1=C(C=NS1)N1CC(C=C)N=C1
|
C=CC1CN(c2cnsc2O)C=N1
| false |
CCC1CCC(C2CCCC2C)C1
|
C1=NCCN1c1cnsc1
| 195.247 | 53.6018 | 1.2516 | 5 | 1 | 22 | 48.72 |
CC1=C2C(=C)C(CC#C)=CC2=CS1
|
C#CCC1=Cc2csc(C)c2C1=C
| false |
CCCC1CC2CCC(C)C2C1C
|
C=C1C=Cc2cscc21
| 186.279 | 59.517 | 3.49002 | 1 | 0 | 23 | 0 |
OC(C1CO1)S(=O)(=O)OC(=C)C=C
|
C=CC(=C)OS(=O)(=O)C(O)C1CO1
| false |
CCC(C)CC(C)(C)C(C)C1CC1
|
C1CO1
| 206.219 | 45.0886 | -0.2503 | 5 | 1 | 23 | 76.13 |
CON(C)C=NC1=C(SC=N1)C=C
|
C=Cc1scnc1N=CN(C)OC
| false |
CCC(C)CCC1CCCC1CC
|
c1cscn1
| 197.263 | 55.129 | 1.9391 | 4 | 0 | 24 | 37.72 |
NC1=NC(=CS1)C1=COCC(O)C1
|
Nc1nc(C2=COCC(O)C2)cs1
| false |
CC1CCCC(C2CCC(C)C2)C1
|
C1=C(c2cscn2)CCCO1
| 198.247 | 51.0792 | 0.8474 | 5 | 2 | 23 | 68.37 |
NC1=C2CNC3C=CCC3C2=CS1
|
Nc1scc2c1CNC1C=CCC21
| false |
CC1CCC2C1CCC1CCCC12
|
C1=CC2NCc3cscc3C2C1
| 192.287 | 55.8571 | 1.8456 | 3 | 2 | 25 | 38.05 |
CS(=O)(=O)C1CCN2CCC12C#C
|
C#CC12CCN1CCC2S(C)(=O)=O
| false |
CCC12CCC1CCC2C(C)(C)C
|
C1CC2CCN2C1
| 199.275 | 51.0028 | -0.119 | 3 | 0 | 26 | 37.38 |
ON=C(CC#N)NCC1=CSC=C1
|
N#CCC(=NO)NCc1ccsc1
| false |
CCCC(CC)CCC1CCCC1
|
c1ccsc1
| 195.247 | 50.6102 | 1.53908 | 4 | 2 | 22 | 68.41 |
CC(C)NCC(C)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(C)CNC(C)C
| false |
CCCC(C)(C)C(C)CCC(C)C
| 203.307 | 55.2205 | 0.4209 | 3 | 1 | 30 | 46.17 |
|
COCC(O)C1(C)CNC(=S)N1O
|
COCC(O)C1(C)CNC(=S)N1O
| true |
CCCC(C)C1(C)CCC(C)C1C
|
S=C1NCCN1
| 206.267 | 50.514 | -0.6683 | 4 | 3 | 27 | 64.96 |
CS(=O)(=O)OCC(O)(CC#C)C=O
|
C#CCC(O)(C=O)COS(C)(=O)=O
| false |
CCCC(C)(CC)CCC(C)(C)C
| 206.219 | 45.2596 | -1.0841 | 5 | 1 | 23 | 80.67 |
|
CC1CC2=C(O1)SC1=NC(C)=NN21
|
Cc1nc2sc3c(n2n1)CC(C)O3
| false |
CC1CC2CC3CC(C)CC3C2C1
|
c1nc2sc3c(n2n1)CCO3
| 195.247 | 49.395 | 1.42262 | 5 | 0 | 22 | 39.42 |
CC1=C(C)S(=O)(=O)CC1(O)C(N)=N
|
CC1=C(C)S(=O)(=O)CC1(O)C(=N)N
| false |
CC1C(C)C(C)(C(C)C)CC1(C)C
|
O=S1(=O)C=CCC1
| 204.251 | 49.0247 | -0.62423 | 4 | 3 | 25 | 104.24 |
ClC1=CSN=C1N1CC(C=O)C1=O
|
O=CC1CN(c2nscc2Cl)C1=O
| false |
CCC1CC(C2CCCC2C)C1C
|
O=C1CCN1c1ccsn1
| 216.649 | 49.031 | 0.9582 | 4 | 0 | 18 | 50.27 |
CC1=CC(=O)N(CCC1)S(C)(=O)=O
|
CC1=CC(=O)N(S(C)(=O)=O)CCC1
| false |
CC1CCCC(C(C)(C)C)C(C)C1
|
O=C1C=CCCCN1
| 203.263 | 49.5478 | 0.5147 | 3 | 0 | 26 | 54.45 |
CC(N)C(CNC(N)=S)C=CCO
|
CC(N)C(C=CCO)CNC(N)=S
| false |
CCCCC(CCC(C)C)C(C)C
| 203.311 | 58.1533 | -0.6685 | 3 | 4 | 30 | 84.3 |
|
OCS(=O)(=O)C12OC3C4C3C1OC24
|
O=S(=O)(CO)C12OC3C4C3C1OC42
| false |
CCC(C)(C)C12CC3C4C3C1CC42
|
O1C2C3OC4C2C4C13
| 204.203 | 39.2506 | -1.5269 | 5 | 1 | 21 | 72.83 |
CC(CC#C)N=CNCS(N)(=O)=O
|
C#CCC(C)N=CNCS(N)(=O)=O
| false |
CCCC(C)CCCCC(C)(C)C
| 203.267 | 52.5139 | -0.7379 | 3 | 2 | 26 | 84.55 |
|
CC1=C(OCCCOC=O)C=CS1
|
Cc1sccc1OCCCOC=O
| false |
CCCCCCCC1CCCC1C
|
c1ccsc1
| 200.259 | 51.184 | 1.99842 | 4 | 0 | 25 | 35.53 |
O=C1C2C(NS2(=O)=O)C2=C1CNC2
|
O=C1C2=C(CNC2)C2NS(=O)(=O)C12
| false |
CC1C2CCCC2C2CC(C)(C)C12
|
O=C1C2=C(CNC2)C2NS(=O)(=O)C12
| 200.219 | 44.5342 | -1.8609 | 4 | 2 | 21 | 75.27 |
ClC1=C2NC(NCCNC(=O)N2)=C1
|
O=C1NCCNc2cc(Cl)c([nH]2)N1
| false |
CC1CCCCC2CC(C)C(C1)C2
|
O=C1NCCNc2ccc([nH]2)N1
| 200.629 | 51.3138 | 1.2151 | 2 | 4 | 22 | 68.95 |
OCC(=O)S(=O)(=O)C1CCC2CN12
|
O=C(CO)S(=O)(=O)C1CCC2CN21
| false |
CCC(C)C(C)(C)C1CCC2CC21
|
C1CC2CN2C1
| 205.235 | 44.5286 | -1.2758 | 5 | 1 | 24 | 74.45 |
OCCOC1=CN2SC(=N)N=C2C1
|
N=c1nc2n(s1)C=C(OCCO)C2
| false |
CCCCC1CC2CC(C)CC2C1
|
N=c1nc2n(s1)C=CC2
| 199.235 | 46.9735 | -0.21253 | 6 | 2 | 22 | 71.13 |
CC(O)C=CC1=C(OC=C)N=CS1
|
C=COc1ncsc1C=CC(C)O
| false |
CCCC1CCCC1CCC(C)C
|
c1cscn1
| 197.259 | 53.6538 | 2.0594 | 4 | 1 | 24 | 42.35 |
CC(=C)OCC1=C(CC#C)SN=C1
|
C#CCc1sncc1COC(=C)C
| false |
CCCC1CCCC1CCC(C)C
|
c1cnsc1
| 193.271 | 54.254 | 2.369 | 3 | 0 | 24 | 22.12 |
CC1=C(O)SC(C2=NC=CO2)=C1Cl
|
Cc1c(O)sc(-c2ncco2)c1Cl
| false |
CC1CC(C2CCCC2)C(C)C1C
|
c1csc(-c2ncco2)c1
| 215.661 | 51.2278 | 3.07052 | 4 | 1 | 19 | 46.26 |
ON=CNC1CC1CC1=NSC=C1
|
ON=CNC1CC1Cc1ccsn1
| false |
CCCCC1CC1CC1CCCC1
|
c1cc(CC2CC2)ns1
| 197.263 | 51.1272 | 1.0812 | 4 | 2 | 24 | 57.51 |
CC12CC(N1)C1(O)CC(C1)S2(=O)=O
|
CC12CC(N1)C1(O)CC(C1)S2(=O)=O
| true |
CC12CC(C1)C(C)(C)C1(C)CC2C1
|
O=S1(=O)C2CC(C2)C2CC1N2
| 203.263 | 46.8373 | -0.6136 | 4 | 2 | 26 | 66.4 |
OC1CC2(CN2C=CS1(=O)=O)C#N
|
N#CC12CC(O)S(=O)(=O)C=CN1C2
| false |
CCC12CC(C)C(C)(C)CCC1C2
|
O=S1(=O)C=CN2CC2CC1
| 200.219 | 43.7336 | -0.82752 | 5 | 1 | 21 | 81.17 |
CC1=C(CC=O)C(O)=C(CC#N)S1
|
Cc1sc(CC#N)c(O)c1CC=O
| false |
CCCC1CC(C)C(CCC)C1C
|
c1ccsc1
| 195.243 | 49.8058 | 1.5696 | 4 | 1 | 22 | 61.09 |
CC(=CC1=NCS(=O)(=O)ON1)C#C
|
C#CC(C)=CC1=NCS(=O)(=O)ON1
| false |
CCC(C)CC1CCC(C)(C)CC1
|
O=S1(=O)CN=CNO1
| 200.219 | 48.0325 | -0.2135 | 5 | 1 | 21 | 67.76 |
ON=C1C(=C)S(=O)(=O)C2=CSC=C12
|
C=C1C(=NO)c2cscc2S1(=O)=O
| false |
CCC1C2CCCC2C(C)(C)C1C
|
C=C1C(=N)c2cscc2S1(=O)=O
| 215.255 | 48.9683 | 1.2274 | 5 | 1 | 18 | 66.73 |
OC(CCC#C)CN=C1NSC=N1
|
C#CCCC(O)CN=c1ncs[nH]1
| false |
CCCCC(C)CCC1CCCC1
|
N=c1ncs[nH]1
| 197.263 | 50.9685 | 0.1462 | 4 | 2 | 24 | 61.27 |
CC1=CC(N)=C(N)C(Cl)=C1C1CO1
|
Cc1cc(N)c(N)c(Cl)c1C1CO1
| false |
CC1CC(C)C(C2CC2)C(C)C1C
|
c1ccc(C2CO2)cc1
| 198.653 | 53.7068 | 1.88412 | 3 | 2 | 24 | 64.57 |
C=CS(=O)(=O)C1=C(NC=N)N=CO1
|
C=CS(=O)(=O)c1ocnc1NC=N
| false |
CCCC1CCCC1C(C)(C)CC
|
c1cocn1
| 201.207 | 46.2922 | 0.61077 | 5 | 2 | 20 | 96.05 |
OCC1C(=O)C(C#N)C2=C1C=CS2
|
N#CC1C(=O)C(CO)c2ccsc21
| false |
CCC1C(C)C(CC)C2CCCC12
|
O=C1Cc2ccsc2C1
| 193.227 | 47.5068 | 1.01388 | 4 | 1 | 20 | 61.09 |
CNC1C(C)S(=O)(=O)NC(=N)C1=C
|
C=C1C(=N)NS(=O)(=O)C(C)C1NC
| false |
CCC1C(C)C(C)CC(C)(C)C1C
|
C=C1CCS(=O)(=O)NC1=N
| 203.267 | 51.2319 | -0.57063 | 4 | 3 | 26 | 82.05 |
COC(=N)N(CC1CCN1)C(N)=S
|
COC(=N)N(CC1CCN1)C(N)=S
| true |
CCC(C)C(CC1CCC1)C(C)C
|
C1CNC1
| 202.283 | 54.6348 | -0.52493 | 4 | 3 | 27 | 74.37 |
CN1N=C(C2OC2CN)C(Cl)=C1O
|
Cn1nc(C2OC2CN)c(Cl)c1O
| false |
CCC1CC1C1CC(C)C(C)C1C
|
c1cc(C2CO2)n[nH]1
| 203.629 | 46.5512 | 0.1777 | 5 | 2 | 23 | 76.6 |
CC12OCC1(CC=C2)S(=O)(=O)C=C
|
C=CS(=O)(=O)C12CC=CC1(C)OC2
| false |
CCC(C)(C)C12CCCC1(C)CC2
|
C1=CC2OCC2C1
| 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
CC1=C2N(C=C1Cl)C(C)=CN=C2N
|
Cc1c(Cl)cn2c(C)cnc(N)c12
| false |
CC1CC2C(C)CCC(C)C2C1C
|
c1cc2cnccn2c1
| 195.653 | 54.0884 | 2.18674 | 3 | 1 | 23 | 43.32 |
C=CC=C(C#C)N1CC=CS1(=O)=O
|
C#CC(=CC=C)N1CC=CS1(=O)=O
| false |
CCCC(CC)C1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 195.243 | 51.8788 | 0.8486 | 2 | 0 | 22 | 37.38 |
NS(=O)(=O)ON=CC(=C)C#CC#N
|
C=C(C#CC#N)C=NOS(N)(=O)=O
| false |
CCCCC(C)CCCC(C)(C)C
| 199.191 | 45.2132 | -0.72452 | 5 | 1 | 18 | 105.54 |
|
CNN1CC2OC=NOC2S1(=O)=O
|
CNN1CC2OC=NOC2S1(=O)=O
| true |
CCC1CC2CCCCC2C1(C)C
|
O=S1(=O)NCC2OC=NOC21
| 207.211 | 42.9235 | -1.549 | 6 | 1 | 22 | 80.23 |
NCC1CC(C=CNC(N)=S)=CO1
|
NCC1CC(C=CNC(N)=S)=CO1
| true |
CCC1CCC(CCCC(C)C)C1
|
C1=COCC1
| 199.279 | 55.6885 | -0.0352 | 3 | 3 | 26 | 73.3 |
COC1=C(CN(O)C=NC)SC=N1
|
CN=CN(O)Cc1scnc1OC
| false |
CCCC(C)CC1CCCC1CC
|
c1cscn1
| 201.251 | 50.4115 | 1.001 | 5 | 1 | 24 | 57.95 |
ON1C(O)=CC2=C1C1=C(NCC1)S2
|
Oc1cc2sc3c(c2n1O)CCN3
| false |
CC1CC2CC3CCCC3C2C1C
|
c1cc2sc3c(c2[nH]1)CCN3
| 196.231 | 50.858 | 1.6137 | 5 | 3 | 21 | 57.42 |
NCC1=C2N=C(NN2C(=O)S1)C=C
|
C=Cc1nc2c(CN)sc(=O)n2[nH]1
| false |
CCC1CC2C(C)CC(CC)C2C1
|
O=c1scc2nc[nH]n12
| 196.235 | 51.6721 | 0.1858 | 5 | 2 | 21 | 76.18 |
CCC(C)=CNC(=S)N(N)C(N)=O
|
CCC(C)=CNC(=S)N(N)C(N)=O
| true |
CCC(C)CCC(C)C(C)C(C)C
| 202.283 | 55.3915 | 0.4291 | 3 | 3 | 27 | 84.38 |
|
CCC(C)(CS(N)(=O)=O)N=CNN
|
CCC(C)(CS(N)(=O)=O)N=CNN
| true |
CCCCC(C)(CC)CC(C)(C)C
| 208.287 | 52.4853 | -1.0648 | 4 | 3 | 29 | 110.57 |
|
NC(=O)N1CC2=CC(Cl)=C(N)N=C12
|
NC(=O)N1Cc2cc(Cl)c(N)nc21
| false |
CC(C)C1CC2CC(C)C(C)CC21
|
c1cnc2c(c1)CN2
| 198.613 | 49.4258 | 0.7159 | 3 | 2 | 20 | 85.24 |
NCC(CN)(CO)C#CS(N)(=O)=O
|
NCC(C#CS(N)(=O)=O)(CN)CO
| false |
CCC(CC)(CC)CCC(C)(C)C
| 207.255 | 48.5108 | -2.8681 | 5 | 4 | 26 | 132.43 |
|
COC1=CN2C(CO)S(=O)(=O)C2=N1
|
COc1cn2c(n1)S(=O)(=O)C2CO
| false |
CCC1CC2C(CC)C(C)(C)C2C1
|
O=S1(=O)Cn2ccnc21
| 204.207 | 42.0876 | -0.8301 | 6 | 1 | 21 | 81.42 |
CC1C2C=COC2C2=C(C)SN=C12
|
Cc1snc2c1C1OC=CC1C2C
| false |
CC1CCC2C(C)C3CCCC3C12
|
C1=CC2Cc3nscc3C2O1
| 193.271 | 51.722 | 2.76982 | 3 | 0 | 24 | 22.12 |
CC(N)C(=C)OCC1=NC=C(N)S1
|
C=C(OCc1ncc(N)s1)C(C)N
| false |
CC1CCC(CCC(C)C(C)C)C1
|
c1cscn1
| 199.279 | 54.1048 | 1.1028 | 5 | 2 | 26 | 74.16 |
OC1C(O)C2(CNC2)C2=C1N=NS2
|
OC1c2nnsc2C2(CNC2)C1O
| false |
CC1C2CCCC2C2(CCC2)C1C
|
C1CC2(CNC2)c2snnc21
| 199.235 | 45.4233 | -1.213 | 6 | 3 | 22 | 78.27 |
NCC(O)C1=C(Cl)C(N)=CN1C=N
|
N=Cn1cc(N)c(Cl)c1C(O)CN
| false |
CCC(C)C1C(CC)CC(C)C1C
|
c1cc[nH]c1
| 202.645 | 52.0503 | 0.17097 | 5 | 4 | 24 | 101.05 |
OS(=O)(=O)C1=NN2CC3OC3C2=C1
|
O=S(=O)(O)c1cc2n(n1)CC1OC21
| false |
CC(C)(C)C1CC2CC3CC3C2C1
|
c1cc2n(n1)CC1OC21
| 202.191 | 39.6556 | -0.4167 | 5 | 1 | 19 | 84.72 |
CC1CC2(C)NC1(C)S(=O)(=O)C2=C
|
C=C1C2(C)CC(C)C(C)(N2)S1(=O)=O
| false |
CC1C2(C)CC(C)C(C)(C2)C1(C)C
|
C=C1C2CCC(N2)S1(=O)=O
| 201.291 | 51.7865 | 1.0328 | 3 | 1 | 28 | 46.17 |
CCC1(C)OC(C)CS(=O)(=O)C1=O
|
CCC1(C)OC(C)CS(=O)(=O)C1=O
| true |
CCC1(C)CC(C)CC(C)(C)C1C
|
O=C1COCCS1(=O)=O
| 206.263 | 48.0368 | 0.5152 | 4 | 0 | 27 | 60.44 |
CC(C)(C=O)C1=C(O)SC(C=C)=C1
|
C=Cc1cc(C(C)(C)C=O)c(O)s1
| false |
CCC1CC(C)C(C(C)(C)CC)C1
|
c1ccsc1
| 196.271 | 55.1648 | 2.5732 | 3 | 1 | 25 | 37.3 |
C=CC1CCC(N=C2NC=CS2)=N1
|
C=CC1CCC(N=c2[nH]ccs2)=N1
| false |
CCC1CCC(CC2CCCC2)C1
|
c1csc(=NC2=NCCC2)[nH]1
| 193.275 | 54.8867 | 1.7238 | 3 | 1 | 24 | 40.51 |
CC1(O)C2CCNN=CC2S1(=O)=O
|
CC1(O)C2CCNN=CC2S1(=O)=O
| true |
CC1(C)C2CCCCCC2C1(C)C
|
O=S1(=O)CC2CCNN=CC21
| 204.251 | 47.9333 | -0.9128 | 5 | 2 | 25 | 78.76 |
CN1CC(O)(C1)C1=NNC(=S)NC1
|
CN1CC(O)(C2=NNC(=S)NC2)C1
| false |
CC1CCC(C2(C)CC(C)C2)CC1
|
S=C1NCC(C2CNC2)=NN1
| 200.267 | 53.6182 | -1.5034 | 4 | 3 | 25 | 59.89 |
CON=C1SC(=CN1C)N(C)C=O
|
CON=c1sc(N(C)C=O)cn1C
| false |
CCCC1CC(C(C)CC)CC1C
|
N=c1[nH]ccs1
| 201.251 | 50.329 | 0.1413 | 5 | 0 | 24 | 46.83 |
COC1=C(Cl)C(=CO1)C#CC=CC
|
CC=CC#Cc1coc(OC)c1Cl
| false |
CCCCCC1CCC(CC)C1C
|
c1ccoc1
| 196.633 | 51.962 | 2.8692 | 2 | 0 | 22 | 22.37 |
CC=C(CC=O)C1=C(C=NS1)C#N
|
CC=C(CC=O)c1sncc1C#N
| false |
CCCC(CC)C1CCCC1CC
|
c1cnsc1
| 192.243 | 51.161 | 2.00708 | 4 | 0 | 21 | 53.75 |
CN1C(CO)C1C1=NC=C(S1)C#C
|
C#Cc1cnc(C2C(CO)N2C)s1
| false |
CCC1CCC(C2C(C)C2CC)C1
|
c1csc(C2CN2)n1
| 194.259 | 51.4268 | 0.4718 | 4 | 1 | 23 | 36.13 |
CCC(C)(O)C1CS(=O)(=O)C2OC12
|
CCC(C)(O)C1CS(=O)(=O)C2OC12
| true |
CCC(C)(C)C1CC(C)(C)C2CC12
|
O=S1(=O)CCC2OC21
| 206.263 | 46.8526 | -0.0831 | 4 | 1 | 27 | 66.9 |
ON=CC1CNS(=O)(=O)C1CC#C
|
C#CCC1C(C=NO)CNS1(=O)=O
| false |
CCCC1CCC(C)(C)C1CCC
|
O=S1(=O)CCCN1
| 202.235 | 47.929 | -0.6125 | 4 | 2 | 23 | 78.76 |
CC(C)OC(CN)C1=CSC(=O)O1
|
CC(C)OC(CN)c1csc(=O)o1
| false |
CCC(CC(C)C)C1CCC(C)C1
|
O=c1occs1
| 203.263 | 50.8714 | 1.1261 | 5 | 1 | 26 | 65.46 |
C=NNCC1=COCC2=C1N=CS2
|
C=NNCC1=COCc2scnc21
| false |
CCCCC1CCCC2CCCC12
|
C1=Cc2ncsc2CO1
| 195.247 | 52.4317 | 1.2194 | 5 | 1 | 22 | 46.51 |
C=C1CC2(CCC=O)NC2S1(=O)=O
|
C=C1CC2(CCC=O)NC2S1(=O)=O
| true |
CCCCC12CC(C)C(C)(C)C1C2
|
C=C1CC2NC2S1(=O)=O
| 201.247 | 47.6295 | -0.0342 | 4 | 1 | 24 | 73.15 |
O=C1NNC(=S)NC2C3NCC1C23
|
O=C1NNC(=S)NC2C3NCC1C32
| false |
CC1CCC(C)C2CCC3C(C1)C23
|
O=C1NNC(=S)NC2C3NCC1C32
| 198.251 | 49.5708 | -1.9183 | 3 | 4 | 23 | 65.19 |
OC1=C2OCC(CC2=NS1)NC=O
|
O=CNC1COc2c(nsc2O)C1
| false |
CCCC1CCC2C(C)CCC2C1
|
c1snc2c1OCCC2
| 200.219 | 45.9655 | -0.1018 | 5 | 2 | 21 | 71.45 |